# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 07:26:18 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0P8  0P8  2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one  ligand  48  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0P8
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0P8  CAA  C   CH3   0  -0.415  -3.2227  -2.8166   1.7987
 0P8  OAS  O   O2    0  -0.478  -2.9157  -2.1564   0.5711
 0P8  CAX  C   CR6   0   0.374  -3.4664  -0.9283   0.4271
 0P8  CAU  C   CR6   0  -0.190  -4.7198  -0.7817  -0.1666
 0P8  BR1  BR  BR    0  -0.010  -5.6425  -2.3091  -0.7632
 0P8  CAI  C   CR16  0  -0.223  -5.2894   0.4670  -0.3627
 0P8  CAT  C   CR6   0  -0.110  -4.5790   1.5827   0.0498
 0P8  BR2  BR  BR    0  -0.030  -5.3312   3.2943  -0.2002
 0P8  CAJ  C   CR16  0  -0.271  -3.3266   1.4638   0.6289
 0P8  CAW  C   CR6   0   0.031  -2.7638   0.2092   0.8300
 0P8  CAO  C   CH2   0  -0.338  -1.3755   0.1018   1.4048
 0P8  NAP  N   NH1   0  -0.592  -0.3887   0.0240   0.3408
 0P8  CAM  C   CH2   0  -0.256   0.9682   0.0314   0.8560
 0P8  CAL  C   CH2   0  -0.492   1.9756  -0.0575  -0.2781
 0P8  CAN  C   CH2   0  -0.288   3.4037  -0.0018   0.2382
 0P8  NAQ  N   NH1   0  -0.687   4.3341  -0.1304  -0.8640
 0P8  CAV  C   CR6   0   0.692   5.6724  -0.0777  -0.7664
 0P8  CAK  C   CR16  0  -0.619   6.5016  -0.3370  -1.8474
 0P8  CAY  C   CR6   0   0.434   7.9132  -0.2630  -1.7581
 0P8  OAB  O   O     0  -0.518   8.6824  -0.4852  -2.7047
 0P8  CBA  C   CR66  0  -0.116   8.4400   0.1043  -0.4270
 0P8  CAH  C   CR16  0  -0.305   9.8149   0.2080  -0.1979
 0P8  CAF  C   CR16  0  -0.258  10.3053   0.5481   1.0454
 0P8  CAE  C   CR16  0  -0.258   9.4158   0.7946   2.0941
 0P8  CAG  C   CR16  0  -0.321   8.0548   0.6992   1.8963
 0P8  CAZ  C   CR66  0   0.369   7.5634   0.3525   0.6338
 0P8  NAR  N   NR16  0  -0.795   6.2057   0.2533   0.4323
 0P8  H1   H   HCH3  0   0.230  -2.8169  -2.2732   2.6545
 0P8  H2   H   HCH3  0   0.231  -4.2993  -2.9358   1.9360
 0P8  H3   H   HCH3  0   0.248  -2.7615  -3.8001   1.7519
 0P8  H4   H   HCR6  0   0.302  -6.2612   0.5622  -0.8276
 0P8  H5   H   HCR6  0   0.282  -2.7751   2.3431   0.9356
 0P8  H6   H   HCH2  0   0.250  -1.1734   1.0042   1.9863
 0P8  H7   H   HCH2  0   0.223  -1.3072  -0.7345   2.1129
 0P8  H8   H   HNH1  0   0.347  -0.5343  -0.8372  -0.1744
 0P8  H10  H   HCH2  0   0.226   1.1169   0.9667   1.4045
 0P8  H11  H   HCH2  0   0.199   1.1525  -0.7810   1.5768
 0P8  H12  H   HCH2  0   0.240   1.8270  -0.9932  -0.8268
 0P8  H13  H   HCH2  0   0.245   1.8080   0.7614  -0.9817
 0P8  H14  H   HCH2  0   0.246   3.5583   0.9541   0.7489
 0P8  H15  H   HCH2  0   0.245   3.5621  -0.7955   0.9776
 0P8  H16  H   HNH1  0   0.411   3.9718  -0.4755  -1.7381
 0P8  H17  H   HCR6  0   0.254   6.0441  -0.6051  -2.7916
 0P8  H19  H   HCR6  0   0.257  10.4935   0.0148  -1.0181
 0P8  H20  H   HCR6  0   0.257  11.3717   0.6237   1.2100
 0P8  H21  H   HCR6  0   0.265   9.7923   1.0637   3.0721
 0P8  H22  H   HCR6  0   0.275   7.3660   0.8903   2.7103
 0P8  H9   H   HNR6  0   0.436   5.6020   0.4288   1.2213

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 0P8  CAA  OAS  single    1.427  0.020  1.427
 0P8  BR2  CAT  single    1.886  0.020  1.886
 0P8  CAI  CAT  aromatic  1.385  0.020  1.385
 0P8  CAI  CAU  aromatic  1.387  0.020  1.387
 0P8  BR1  CAU  single    1.882  0.020  1.882
 0P8  CAT  CAJ  aromatic  1.385  0.020  1.385
 0P8  CAU  CAX  aromatic  1.395  0.020  1.395
 0P8  CAJ  CAW  aromatic  1.390  0.020  1.390
 0P8  CAX  CAW  aromatic  1.396  0.020  1.396
 0P8  CAX  OAS  single    1.354  0.020  1.354
 0P8  CAW  CAO  single    1.506  0.020  1.506
 0P8  CAO  NAP  single    1.453  0.020  1.453
 0P8  NAP  CAM  single    1.451  0.020  1.451
 0P8  CAM  CAL  single    1.520  0.020  1.520
 0P8  CAL  CAN  single    1.520  0.020  1.520
 0P8  CAN  NAQ  single    1.448  0.020  1.448
 0P8  NAQ  CAV  single    1.343  0.020  1.343
 0P8  CAV  CAK  double    1.387  0.020  1.387
 0P8  CAV  NAR  single    1.353  0.020  1.353
 0P8  CAK  CAY  single    1.416  0.020  1.416
 0P8  NAR  CAZ  single    1.376  0.020  1.376
 0P8  CAY  OAB  double    1.240  0.020  1.240
 0P8  CAY  CBA  single    1.478  0.020  1.478
 0P8  CAZ  CBA  aromatic  1.398  0.020  1.398
 0P8  CAZ  CAG  aromatic  1.398  0.020  1.398
 0P8  CBA  CAH  aromatic  1.398  0.020  1.398
 0P8  CAG  CAE  aromatic  1.379  0.020  1.379
 0P8  CAH  CAF  aromatic  1.379  0.020  1.379
 0P8  CAE  CAF  aromatic  1.397  0.020  1.397
 0P8  CAA  H1   single    0.970  0.020  1.090
 0P8  CAA  H2   single    0.970  0.020  1.090
 0P8  CAA  H3   single    0.970  0.020  1.090
 0P8  CAI  H4   single    0.930  0.020  1.080
 0P8  CAJ  H5   single    0.930  0.020  1.080
 0P8  CAO  H6   single    0.970  0.020  1.090
 0P8  CAO  H7   single    0.970  0.020  1.090
 0P8  NAP  H8   single    0.890  0.020  1.040
 0P8  CAM  H10  single    0.970  0.020  1.090
 0P8  CAM  H11  single    0.970  0.020  1.090
 0P8  CAL  H12  single    0.970  0.020  1.090
 0P8  CAL  H13  single    0.970  0.020  1.090
 0P8  CAN  H14  single    0.970  0.020  1.090
 0P8  CAN  H15  single    0.970  0.020  1.090
 0P8  NAQ  H16  single    0.860  0.020  1.020
 0P8  CAK  H17  single    0.930  0.020  1.080
 0P8  CAH  H19  single    0.930  0.020  1.080
 0P8  CAF  H20  single    0.930  0.020  1.080
 0P8  CAE  H21  single    0.930  0.020  1.080
 0P8  CAG  H22  single    0.930  0.020  1.080
 0P8  NAR  H9   single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0P8  H3   CAA  H2   108.96  3.000
 0P8  H3   CAA  H1   109.04  3.000
 0P8  H2   CAA  H1   108.80  3.000
 0P8  H3   CAA  OAS  106.87  3.000
 0P8  H2   CAA  OAS  111.76  3.000
 0P8  H1   CAA  OAS  111.34  3.000
 0P8  CAX  OAS  CAA  115.07  3.000
 0P8  CAW  CAX  CAU  119.30  3.000
 0P8  CAW  CAX  OAS  120.24  3.000
 0P8  CAU  CAX  OAS  120.41  3.000
 0P8  CAI  CAU  BR1  119.00  3.000
 0P8  BR1  CAU  CAX  119.37  3.000
 0P8  CAI  CAU  CAX  121.61  3.000
 0P8  H4   CAI  CAT  121.19  3.000
 0P8  H4   CAI  CAU  120.61  3.000
 0P8  CAT  CAI  CAU  118.20  3.000
 0P8  CAJ  CAT  BR2  119.60  3.000
 0P8  CAJ  CAT  CAI  121.26  3.000
 0P8  BR2  CAT  CAI  119.13  3.000
 0P8  H5   CAJ  CAW  119.08  3.000
 0P8  H5   CAJ  CAT  120.63  3.000
 0P8  CAW  CAJ  CAT  120.29  3.000
 0P8  CAO  CAW  CAJ  119.53  3.000
 0P8  CAO  CAW  CAX  121.05  3.000
 0P8  CAJ  CAW  CAX  119.33  3.000
 0P8  H7   CAO  H6   105.93  3.000
 0P8  H7   CAO  NAP  112.90  3.000
 0P8  H6   CAO  NAP  107.96  3.000
 0P8  H7   CAO  CAW  110.96  3.000
 0P8  H6   CAO  CAW  108.34  3.000
 0P8  NAP  CAO  CAW  110.50  3.000
 0P8  H8   NAP  CAM  108.60  3.000
 0P8  H8   NAP  CAO  108.66  3.000
 0P8  CAM  NAP  CAO  112.01  3.000
 0P8  H11  CAM  H10  106.23  3.000
 0P8  H11  CAM  CAL  109.53  3.000
 0P8  H10  CAM  CAL  109.51  3.000
 0P8  H11  CAM  NAP  112.64  3.000
 0P8  H10  CAM  NAP  108.01  3.000
 0P8  CAL  CAM  NAP  110.77  3.000
 0P8  H13  CAL  H12  107.28  3.000
 0P8  H13  CAL  CAN  109.60  3.000
 0P8  H12  CAL  CAN  109.21  3.000
 0P8  H13  CAL  CAM  109.58  3.000
 0P8  H12  CAL  CAM  109.51  3.000
 0P8  CAN  CAL  CAM  111.55  3.000
 0P8  H15  CAN  H14  107.28  3.000
 0P8  H15  CAN  NAQ  110.87  3.000
 0P8  H14  CAN  NAQ  109.99  3.000
 0P8  H15  CAN  CAL  109.78  3.000
 0P8  H14  CAN  CAL  108.86  3.000
 0P8  NAQ  CAN  CAL  110.00  3.000
 0P8  H16  NAQ  CAV  115.79  3.000
 0P8  H16  NAQ  CAN  117.38  3.000
 0P8  CAV  NAQ  CAN  125.55  3.000
 0P8  NAR  CAV  CAK  120.04  3.000
 0P8  NAR  CAV  NAQ  117.83  3.000
 0P8  CAK  CAV  NAQ  122.13  3.000
 0P8  H17  CAK  CAY  119.27  3.000
 0P8  H17  CAK  CAV  118.25  3.000
 0P8  CAY  CAK  CAV  122.48  3.000
 0P8  CBA  CAY  OAB  120.74  3.000
 0P8  CBA  CAY  CAK  115.15  3.000
 0P8  OAB  CAY  CAK  124.11  3.000
 0P8  CAZ  CBA  CAH  118.63  3.000
 0P8  CAH  CBA  CAY  121.11  3.000
 0P8  CAZ  CBA  CAY  120.26  3.000
 0P8  H19  CAH  CAF  120.29  3.000
 0P8  H19  CAH  CBA  118.65  3.000
 0P8  CAF  CAH  CBA  121.06  3.000
 0P8  H20  CAF  CAE  120.08  3.000
 0P8  H20  CAF  CAH  120.33  3.000
 0P8  CAE  CAF  CAH  119.59  3.000
 0P8  H21  CAE  CAG  119.37  3.000
 0P8  H21  CAE  CAF  120.05  3.000
 0P8  CAG  CAE  CAF  120.57  3.000
 0P8  H22  CAG  CAZ  119.91  3.000
 0P8  H22  CAG  CAE  120.51  3.000
 0P8  CAZ  CAG  CAE  119.58  3.000
 0P8  NAR  CAZ  CAG  119.78  3.000
 0P8  CAG  CAZ  CBA  120.57  3.000
 0P8  NAR  CAZ  CBA  119.65  3.000
 0P8  H9   NAR  CAZ  117.61  3.000
 0P8  H9   NAR  CAV  119.96  3.000
 0P8  CAZ  NAR  CAV  122.42  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 0P8  CONST_01  CAT  CAI  CAU  CAX    0.00   0.0  0
 0P8  CONST_02  CAT  CAJ  CAW  CAX    0.00   0.0  0
 0P8  CONST_03  CAJ  CAT  CAI  CAU    0.00   0.0  0
 0P8  CONST_04  CAJ  CAW  CAX  CAU    0.00   0.0  0
 0P8  CONST_05  CAW  CAJ  CAT  CAI    0.00   0.0  0
 0P8  CONST_06  CAW  CAX  CAU  CAI    0.00   0.0  0
 0P8  CONST_07  CAE  CAG  CAZ  CBA    0.00   0.0  0
 0P8  CONST_08  CAE  CAF  CAH  CBA    0.00   0.0  0
 0P8  CONST_09  CAG  CAZ  CBA  CAH    0.00   0.0  0
 0P8  CONST_10  CAG  CAE  CAF  CAH    0.00   0.0  0
 0P8  CONST_11  CAZ  CBA  CAH  CAF    0.00   0.0  0
 0P8  CONST_12  CAZ  CAG  CAE  CAF    0.00   0.0  0
 0P8  CONST_13  CAZ  NAR  CAV  CAK    0.00   0.0  0
 0P8  CONST_14  CAI  CAU  CAX  OAS  180.00   0.0  0
 0P8  CONST_15  CAJ  CAW  CAX  OAS  180.00   0.0  0
 0P8  CONST_16  BR2  CAT  CAI  CAU  180.00   0.0  0
 0P8  CONST_17  CAO  CAW  CAX  CAU  180.00   0.0  0
 0P8  CONST_18  CAT  CAI  CAU  BR1  180.00   0.0  0
 0P8  CONST_19  CAW  CAX  CAU  BR1  180.00   0.0  0
 0P8  CONST_20  CAO  CAW  CAJ  CAT  180.00   0.0  0
 0P8  CONST_21  CAW  CAJ  CAT  BR2  180.00   0.0  0
 0P8  CONST_22  CAZ  NAR  CAV  NAQ  180.00   0.0  0
 0P8  CONST_23  H4   CAI  CAU  CAX  180.00   0.0  0
 0P8  CONST_24  H5   CAJ  CAW  CAX  180.00   0.0  0
 0P8  CONST_25  H19  CAH  CBA  CAY    0.00   0.0  0
 0P8  CONST_26  H22  CAG  CAZ  CBA  180.00   0.0  0
 0P8  CONST_27  H20  CAF  CAH  CBA  180.00   0.0  0
 0P8  CONST_28  H21  CAE  CAF  CAH  180.00   0.0  0
 0P8  CONST_29  H9   NAR  CAV  CAK  180.00   0.0  0
 0P8  CONST_30  CAK  CAV  NAQ  CAN  180.00   0.0  0
 0P8  CONST_31  NAR  CAV  NAQ  CAN    0.00   0.0  0
 0P8  CONST_32  H16  NAQ  CAV  CAK    0.00   0.0  0
 0P8  Var_01    CAU  CAX  OAS  CAA  -90.51  30.0  2
 0P8  Var_02    NAP  CAO  CAW  CAX   83.28  30.0  2
 0P8  Var_03    CAM  NAP  CAO  CAW  175.22  30.0  3
 0P8  Var_04    CAV  NAQ  CAN  CAL  177.67  30.0  3
 0P8  Var_05    H1   CAA  OAS  CAX  -63.90  30.0  3
 0P8  Var_06    CAL  CAM  NAP  CAO  179.73  30.0  3
 0P8  Var_07    CAN  CAL  CAM  NAP  178.00  30.0  3
 0P8  Var_08    NAQ  CAN  CAL  CAM  178.25  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0P8  plan-1  OAS  0.020
 0P8  plan-1  CAX  0.020
 0P8  plan-1  CAU  0.020
 0P8  plan-1  BR1  0.020
 0P8  plan-1  CAI  0.020
 0P8  plan-1  CAT  0.020
 0P8  plan-1  BR2  0.020
 0P8  plan-1  CAJ  0.020
 0P8  plan-1  CAW  0.020
 0P8  plan-1  CAO  0.020
 0P8  plan-1  H4   0.020
 0P8  plan-1  H5   0.020
 0P8  plan-2  CAN  0.020
 0P8  plan-2  NAQ  0.020
 0P8  plan-2  CAV  0.020
 0P8  plan-2  CAK  0.020
 0P8  plan-2  CAY  0.020
 0P8  plan-2  OAB  0.020
 0P8  plan-2  CBA  0.020
 0P8  plan-2  CAH  0.020
 0P8  plan-2  CAF  0.020
 0P8  plan-2  CAE  0.020
 0P8  plan-2  CAG  0.020
 0P8  plan-2  CAZ  0.020
 0P8  plan-2  NAR  0.020
 0P8  plan-2  H16  0.020
 0P8  plan-2  H17  0.020
 0P8  plan-2  H19  0.020
 0P8  plan-2  H20  0.020
 0P8  plan-2  H21  0.020
 0P8  plan-2  H22  0.020
 0P8  plan-2  H9   0.020

